PubChemLite - 3-butynoic acid, 4-[3-chloro-4-[[[[1-[2-chloro-5-(trifluoromethyl)-4(cyclopropyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl- (C25H20Cl2F3N5O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C(=C3)C(F)(F)F)C4CC4)Cl)Cl)C(=O)O

InChI

InChI=1S/C25H20Cl2F3N5O3S/c1-24(2,22(37)38)8-7-13-3-6-19(17(26)9-13)31-21(36)12-39-23-32-33-34-35(23)20-11-16(25(28,29)30)15(10-18(20)27)14-4-5-14/h3,6,9-11,14H,4-5,12H2,1-2H3,(H,31,36)(H,37,38)

InChIKey

ZJYCPYJVARTGGD-UHFFFAOYSA-N

Compound name

4-[3-chloro-4-[[2-[1-[2-chloro-4-cyclopropyl-5-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2,2-dimethylbut-3-ynoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	598.06888	216.1
[M+Na]+	620.05082	229.5
[M-H]-	596.05432	217.2
[M+NH4]+	615.09542	213.7
[M+K]+	636.02476	217.2
[M+H-H2O]+	580.05886	202.0
[M+HCOO]-	642.05980	211.2
[M+CH3COO]-	656.07545	250.9
[M+Na-2H]-	618.03627	212.1
[M]+	597.06105	216.8
[M]-	597.06215	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.06888

216.1

[M+Na]+

620.05082

229.5

[M-H]-

596.05432

217.2

[M+NH4]+

615.09542

213.7

[M+K]+

636.02476

217.2

[M+H-H2O]+

580.05886

202.0

[M+HCOO]-

642.05980

211.2

[M+CH3COO]-

656.07545

250.9

[M+Na-2H]-

618.03627

212.1

[M]+

597.06105

216.8

[M]-

597.06215

216.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-butynoic acid, 4-[3-chloro-4-[[[[1-[2-chloro-5-(trifluoromethyl)-4(cyclopropyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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